Symposium F2. Materials Design, Discovery and Optimization Based on Computation

Shih-Kang LinNational Cheng Kung University
Chi-Hua YuNational Cheng Kung University
Ping-Chun TsaiNational Taiwan University of Science and Technology
Scope & Topics

A wide variety of computational models and tools have been successfully used to study the origin of important materials properties as well as to design, discover, and optimize materials and processes in the past few decades. Finite element method captures macroscopic behavior of materials, providing design guidelines for the applications; phase field modeling simulates the evolution of the microstructure with order parameters, exploring the possibility of microstructure engineering; molecular dynamics modeling simulates the interaction of atoms, and are applied to reveal the mechanism of interesting phenomenon; ab initio and related atomistic calculations resolve the quantum mechanical details and energetics of materials; CALPHAD thermodynamic modeling uncovers the interactions and phase stability in complex multicomponent materials systems. With the advances in more computing powers and the developments of more sophisticated models, such as the non-linearity, multi-physics coupling, and multi-scales, the computation-based material design, discovery, and optimization have been an efficient approach for modern materials researches. We aim to provide a forum to present and exchange research results featuring contributions on materials modeling techniques, advanced materials, and optimized materials, giving in-depth insight of the mechanism of materials based on all kinds of computational materials tools.